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MMsINC code: MMs00313366

Type: Ionized
Formula: C₂₆H₂₉N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H28N2O3/c1-30-23-14-13-22(19-24(23)31-2)26(29)28-17-15-27(16-18-28)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19,25H,15-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.847 kcal/mol

Physical Properties
Molecular Weight: 417.529 g/mol	logS: -5.08392	SlogP: 2.9296	Reactive groups: 0

Topological Properties
Globularity: 0.113236	Sterimol/B1: 2.73786	Sterimol/B2: 5.64014	Sterimol/B3: 6.42887
Sterimol/B4: 6.54221	Sterimol/L: 18.6118

Surface and Volume Properties
Accessible surface: 731.119	Positive charged surface: 518.283	Negative charged surface: 212.835	Volume: 430.75
Hydrophobic surface: 676.528	Hydrophilic surface: 54.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00313365
ASINEX-ZINC04163684